# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b81a74c-bf25-4f9a-966d-54801ce9ef53/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for PrPS4 / I4_1/acd (142) / materials id 3954](https://mdr.nims.go.jp/datasets/c076d1f3-86ca-4d25-a928-616f4dd637c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell P S Pr   1.0    10.8509828600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8509828600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.2277723300000005 P S Pr  16  64  16Direct   0.2500000000000000  0.9623725300000000  0.6250000000000000   0.2500000000000000  0.4623725300000000  0.6250000000000000   0.4623725300000000  0.2500000000000000  0.8750000000000000   0.5376274700000000  0.7500000000000000  0.8750000000000000   0.7500000000000000  0.5376274700000000  0.6250000000000000   0.7500000000000000  0.0376274700000000  0.6250000000000000   0.0376274700000000  0.7500000000000000  0.8750000000000000   0.9623725300000000  0.2500000000000000  0.8750000000000000   0.7500000000000000  0.4623725300000000  0.1250000000000000   0.7500000000000000  0.9623725300000000  0.1250000000000000   0.9623725300000000  0.7500000000000000  0.3750000000000000   0.0376274700000000  0.2500000000000000  0.3750000000000000   0.2500000000000000  0.0376274700000000  0.1250000000000000   0.2500000000000000  0.5376274700000000  0.1250000000000000   0.5376274700000000  0.2500000000000000  0.3750000000000000   0.4623725300000000  0.7500000000000000  0.3750000000000000   0.1391839300000000  0.4087630600000000  0.3763480700000000   0.8608160700000000  0.5912369399999999  0.3763480700000000   0.5912369399999999  0.6391839300000000  0.6263480699999999   0.4087630600000000  0.3608160700000000  0.6263480699999999   0.6391839300000000  0.5912369399999999  0.8736519300000000   0.3608160700000000  0.4087630600000000  0.8736519300000000   0.0912369400000000  0.3608160700000000  0.6236519300000001   0.9087630600000000  0.6391839300000000  0.6236519300000001   0.4308577400000000  0.2511854200000000  0.4624140700000000   0.2511854200000000  0.0691422600000000  0.7124140700000000   0.7488145800000000  0.9308577400000000  0.7124140700000000   0.0691422600000000  0.2511854200000000  0.7875859300000000   0.9308577400000000  0.7488145800000000  0.7875859300000000   0.7511854200000000  0.9308577400000000  0.5375859300000000   0.2488145800000000  0.0691422600000000  0.5375859300000000   0.5691422600000000  0.7488145800000000  0.4624140700000000   0.5691422600000000  0.2488145800000000  0.7875859300000000   0.7488145800000000  0.4308577400000000  0.5375859300000000   0.2511854200000000  0.5691422600000000  0.5375859300000000   0.9308577400000000  0.2488145800000000  0.4624140700000000   0.0691422600000000  0.7511854200000000  0.4624140700000000   0.2488145800000000  0.5691422600000000  0.7124140700000000   0.7511854200000000  0.4308577400000000  0.7124140700000000   0.4308577400000000  0.7511854200000000  0.7875859300000000   0.1391839300000000  0.9087630600000000  0.8736519300000000   0.4087630600000000  0.8608160700000000  0.6236519300000001   0.5912369399999999  0.1391839300000000  0.6236519300000001   0.3608160700000000  0.9087630600000000  0.3763480700000000   0.6391839300000000  0.0912369400000000  0.3763480700000000   0.9087630600000000  0.1391839300000000  0.6263480699999999   0.0912369400000000  0.8608160700000000  0.6263480699999999   0.8608160700000000  0.0912369400000000  0.8736519300000000   0.6391839300000000  0.9087630600000000  0.8763480700000000   0.3608160700000000  0.0912369400000000  0.8763480700000000   0.0912369400000000  0.1391839300000000  0.1263480700000000   0.9087630600000000  0.8608160700000000  0.1263480700000000   0.1391839300000000  0.0912369400000000  0.3736519300000000   0.8608160700000000  0.9087630600000000  0.3736519300000000   0.5912369399999999  0.8608160700000000  0.1236519300000000   0.4087630600000000  0.1391839300000000  0.1236519300000000   0.9308577400000000  0.7511854200000000  0.9624140700000000   0.7511854200000000  0.5691422600000000  0.2124140700000000   0.2488145800000000  0.4308577400000000  0.2124140700000000   0.5691422600000000  0.7511854200000000  0.2875859300000000   0.4308577400000000  0.2488145800000000  0.2875859300000000   0.2511854200000000  0.4308577400000000  0.0375859300000000   0.7488145800000000  0.5691422600000000  0.0375859300000000   0.0691422600000000  0.2488145800000000  0.9624140700000000   0.0691422600000000  0.7488145800000000  0.2875859300000000   0.2488145800000000  0.9308577400000000  0.0375859300000000   0.7511854200000000  0.0691422600000000  0.0375859300000000   0.4308577400000000  0.7488145800000000  0.9624140700000000   0.5691422600000000  0.2511854200000000  0.9624140700000000   0.7488145800000000  0.0691422600000000  0.2124140700000000   0.2511854200000000  0.9308577400000000  0.2124140700000000   0.9308577400000000  0.2511854200000000  0.2875859300000000   0.6391839300000000  0.4087630600000000  0.3736519300000000   0.9087630600000000  0.3608160700000000  0.1236519300000000   0.0912369400000000  0.6391839300000000  0.1236519300000000   0.8608160700000000  0.4087630600000000  0.8763480700000000   0.1391839300000000  0.5912369399999999  0.8763480700000000   0.4087630600000000  0.6391839300000000  0.1263480700000000   0.5912369399999999  0.3608160700000000  0.1263480700000000   0.3608160700000000  0.5912369399999999  0.3736519300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000